Project name: 46d4fec2fa299c9

Chain sequence(s)	A: IVLTQSPGTLSLSPGGRATLSCRASQSFSSSYLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGNSPPYTFGQGTKLEIK
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/46d4fec2fa299c9/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)

• Minimal score value: -3.0991
• Maximal score value: 1.7283
• Average score: -0.558
• Total score value: -60.2632

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	I	A	1.1307
2	V	A	1.7039
3	L	A	0.0000
4	T	A	-0.5069
5	Q	A	0.0000
6	S	A	-0.7903
7	P	A	-0.4885
8	G	A	-0.9185
9	T	A	-0.6579
10	L	A	-0.2059
11	S	A	-0.2804
12	L	A	-0.3522
13	S	A	-0.8738
14	P	A	-1.3831
15	G	A	-1.6223
16	G	A	-1.8599
17	R	A	-2.7023
18	A	A	0.0000
19	T	A	-0.5144
20	L	A	0.0000
21	S	A	-0.9177
22	C	A	0.0000
23	R	A	-2.1908
24	A	A	-1.1070
25	S	A	-0.6370
26	Q	A	-1.3438
27	S	A	-1.2568
28	F	A	-0.5596
29	S	A	-0.2784
30	S	A	-0.3586
31	S	A	0.0379
32	Y	A	0.3950
33	L	A	0.0000
34	A	A	0.0000
35	W	A	0.0000
36	Y	A	0.1832
37	Q	A	0.0000
38	Q	A	-1.1785
39	K	A	-1.6525
40	P	A	-1.1541
41	G	A	-1.3946
42	Q	A	-1.9609
43	A	A	-1.1848
44	P	A	-1.1015
45	R	A	-1.1741
46	L	A	-0.1030
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	0.4587
50	G	A	-0.0275
51	A	A	0.0000
52	S	A	-0.5674
53	S	A	-0.6313
54	R	A	-1.4662
55	A	A	0.0000
56	T	A	-0.4884
57	G	A	-0.7703
58	I	A	-0.8912
59	P	A	-1.2753
60	D	A	-2.4060
61	R	A	-1.9869
62	F	A	0.0000
63	S	A	-0.8426
64	G	A	0.0000
65	S	A	-0.6552
66	G	A	-1.2150
67	S	A	-1.1882
68	G	A	-1.3086
69	T	A	-1.9202
70	D	A	-2.7400
71	F	A	0.0000
72	T	A	-0.8565
73	L	A	0.0000
74	T	A	-0.7695
75	I	A	0.0000
76	S	A	-2.1802
77	R	A	-3.0991
78	L	A	0.0000
79	E	A	-2.3458
80	P	A	-1.3825
81	E	A	-2.2548
82	D	A	0.0000
83	F	A	-0.6133
84	A	A	0.0000
85	V	A	-0.4736
86	Y	A	0.0000
87	Y	A	0.1514
88	C	A	0.0000
89	Q	A	1.1397
90	Q	A	0.0000
91	Y	A	0.7115
92	G	A	-0.2194
93	N	A	-1.1838
94	S	A	-0.6932
95	P	A	-0.2389
96	P	A	0.5076
97	Y	A	1.6041
98	T	A	1.6315
99	F	A	1.7283
100	G	A	0.0000
101	Q	A	-0.8014
102	G	A	0.0000
103	T	A	0.0000
104	K	A	-0.9414
105	L	A	0.0000
106	E	A	-0.3203
107	I	A	0.7109
108	K	A	-0.8935

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.3575	3.9601
4.5	-0.3965	3.9601
5.0	-0.441	3.9601
5.5	-0.4842	3.9601
6.0	-0.5192	3.9601
6.5	-0.5416	3.9601
7.0	-0.5518	3.9601
7.5	-0.5538	3.9601
8.0	-0.5506	3.9599
8.5	-0.5419	3.9595
9.0	-0.5268	3.9581